7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one

C14H19N3O3S — CID 115637374

IUPAC7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCSCCCCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C14H19N3O3S/c1-21-7-3-2-6-15-12-9-11-10(4-5-14(18)16-11)8-13(12)17(19)20/h8-9,15H,2-7H2,1H3,(H,16,18)
InChIKeyXUHUXENTBXGMNC-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.03
Rot. Bonds7

About 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one

7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 115637374) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID115637374
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCSCCCCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C14H19N3O3S/c1-21-7-3-2-6-15-12-9-11-10(4-5-14(18)16-11)8-13(12)17(19)20/h8-9,15H,2-7H2,1H3,(H,16,18)
InChIKeyXUHUXENTBXGMNC-UHFFFAOYSA-N
XLogP3.03
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585335
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 43449751
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
7-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 133496548
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824
7-nitro-6-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449837
7-[(1-methylcyclobutyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115765386

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one (CID 115637374) is 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one is CSCCCCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2.
What is the InChIKey of 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XUHUXENTBXGMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-21-7-3-2-6-15-12-9-11-10(4-5-14(18)16-11)8-13(12)17(19)20/h8-9,15H,2-7H2,1H3,(H,16,18).
What are the key properties of 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 309.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 115637374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).